methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C33H40N4O8S — CID 75491834

About methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 75491834) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
• PubChem CID: 75491834
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C
• InChI: InChI=1S/C33H40N4O8S/c1-17(2)31-28(32(41)45-7)37-33(46-31)36-26(40)9-8-14-34-23-13-11-20-21(16-24(23)39)22(35-18(3)38)12-10-19-15-25(42-4)29(43-5)30(44-6)27(19)20/h11,13,15-17,22H,8-10,12,14H2,1-7H3,(H,34,39)(H,35,38)(H,36,37,40)/t22-/m0/s1
• InChIKey: MKPRMFINEUMJHB-QFIPXVFZSA-N
• XLogP: 5.06
• TPSA: 154.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 75491834) is methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C.

What is the InChIKey of methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The InChIKey is MKPRMFINEUMJHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-17(2)31-28(32(41)45-7)37-33(46-31)36-26(40)9-8-14-34-23-13-11-20-21(16-24(23)39)22(35-18(3)38)12-10-19-15-25(42-4)29(43-5)30(44-6)27(19)20/h11,13,15-17,22H,8-10,12,14H2,1-7H3,(H,34,39)(H,35,38)(H,36,37,40)/t22-/m0/s1.

What are the key properties of methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75491834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).